MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00113358

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-11-4-6-13(7-5-11)18(16,17)15-10-12-3-2-8-14-9-12/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0812 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.20654	SlogP: 2.13492	Reactive groups: 0

Topological Properties
Globularity: 0.0982918	Sterimol/B1: 2.8109	Sterimol/B2: 3.32883	Sterimol/B3: 4.24104
Sterimol/B4: 6.15364	Sterimol/L: 15.4008

Surface and Volume Properties
Accessible surface: 488.618	Positive charged surface: 289.63	Negative charged surface: 198.988	Volume: 242.625
Hydrophobic surface: 387.998	Hydrophilic surface: 100.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.